Bismuth and antimony-based oxyhalides and chalcohalides as potential optoelectronic materials
Abstract
In the last decade the ns2 cations (e.g., Pb2+ and Sn2+)-based halides have emerged as one of the most exciting new classes of optoelectronic materials, as exemplified by for instance hybrid perovskite solar absorbers. These materials not only exhibit unprecedented performance in some cases, but they also appear to break new ground with their unexpected properties, such as extreme tolerance to defects. However, because of the relatively recent emergence of this class of materials, there remain many yet to be fully explored compounds. Here, we assess a series of bismuth/antimony oxyhalides and chalcohalides using consistent first principles methods to ascertain their properties and obtain trends. Based on these calculations, we identify a subset consisting of three types of compounds that may be promising as solar absorbers, transparent conductors, and radiation detectors. Their electronic structure, connection to the crystal geometry, and impact on band-edge dispersion and carrier effective mass are discussed.
- Authors:
-
- Jilin Univ., Changchun (China). Key Laboratory of Automobile Materials of MOE, State Key Laboratory of Superhard Materials, and College of Materials Science
- Univ. of Missouri, Columbia, MO (United States). Department of Physics and Astronomy
- Arkansas State University, Jonesboro, AR (United States)
- Publication Date:
- Research Org.:
- Univ. of Missouri, Columbia, MO (United States); Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1430647
- Grant/Contract Number:
- SC0001299
- Resource Type:
- Accepted Manuscript
- Journal Name:
- npj Computational Materials
- Additional Journal Information:
- Journal Volume: 4; Journal Issue: 1; Journal ID: ISSN 2057-3960
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; Oxyhalides
Citation Formats
Ran, Zhao, Wang, Xinjiang, Li, Yuwei, Yang, Dongwen, Zhao, Xin-Gang, Biswas, Koushik, Singh, David J., and Zhang, Lijun. Bismuth and antimony-based oxyhalides and chalcohalides as potential optoelectronic materials. United States: N. p., 2018.
Web. doi:10.1038/s41524-018-0071-1.
Ran, Zhao, Wang, Xinjiang, Li, Yuwei, Yang, Dongwen, Zhao, Xin-Gang, Biswas, Koushik, Singh, David J., & Zhang, Lijun. Bismuth and antimony-based oxyhalides and chalcohalides as potential optoelectronic materials. United States. https://doi.org/10.1038/s41524-018-0071-1
Ran, Zhao, Wang, Xinjiang, Li, Yuwei, Yang, Dongwen, Zhao, Xin-Gang, Biswas, Koushik, Singh, David J., and Zhang, Lijun. Thu .
"Bismuth and antimony-based oxyhalides and chalcohalides as potential optoelectronic materials". United States. https://doi.org/10.1038/s41524-018-0071-1. https://www.osti.gov/servlets/purl/1430647.
@article{osti_1430647,
title = {Bismuth and antimony-based oxyhalides and chalcohalides as potential optoelectronic materials},
author = {Ran, Zhao and Wang, Xinjiang and Li, Yuwei and Yang, Dongwen and Zhao, Xin-Gang and Biswas, Koushik and Singh, David J. and Zhang, Lijun},
abstractNote = {In the last decade the ns2 cations (e.g., Pb2+ and Sn2+)-based halides have emerged as one of the most exciting new classes of optoelectronic materials, as exemplified by for instance hybrid perovskite solar absorbers. These materials not only exhibit unprecedented performance in some cases, but they also appear to break new ground with their unexpected properties, such as extreme tolerance to defects. However, because of the relatively recent emergence of this class of materials, there remain many yet to be fully explored compounds. Here, we assess a series of bismuth/antimony oxyhalides and chalcohalides using consistent first principles methods to ascertain their properties and obtain trends. Based on these calculations, we identify a subset consisting of three types of compounds that may be promising as solar absorbers, transparent conductors, and radiation detectors. Their electronic structure, connection to the crystal geometry, and impact on band-edge dispersion and carrier effective mass are discussed.},
doi = {10.1038/s41524-018-0071-1},
journal = {npj Computational Materials},
number = 1,
volume = 4,
place = {United States},
year = {Thu Mar 22 00:00:00 EDT 2018},
month = {Thu Mar 22 00:00:00 EDT 2018}
}
Web of Science
Works referenced in this record:
Bismuth chalcohalides and oxyhalides as optoelectronic materials
journal, March 2016
- Shi, Hongliang; Ming, Wenmei; Du, Mao-Hua
- Physical Review B, Vol. 93, Issue 10
Photocatalytic properties of BiOX (X = Cl, Br, and I)
journal, June 2008
- An, H.; Du, Y.; Wang, T.
- Rare Metals, Vol. 27, Issue 3
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Optical properties of undoped and chromium-doped VA-VIA-VIIA single crystals
journal, December 1995
- Hyun, Seung -Cheol; Kim, Young -Geun; Kim, Mi -Yang
- Journal of Materials Science, Vol. 30, Issue 23
Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006
- Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F.
- The Journal of Chemical Physics, Vol. 125, Issue 22
Transparent p -Type Conducting Oxides: Design and Fabrication of p-n Heterojunctions
journal, August 2000
- Kawazoe, Hiroshi; Yanagi, Hiroshi; Ueda, Kazushige
- MRS Bulletin, Vol. 25, Issue 8
Scintillation detectors for x-rays
journal, February 2006
- Nikl, Martin
- Measurement Science and Technology, Vol. 17, Issue 4
Optical properties of undoped and Co-doped SbSBr and BiSBr single crystals
journal, August 1995
- Jin, Moon-Seog; Park, Kwang-Ho; Kim, Hyung-Gon
- Semiconductor Science and Technology, Vol. 10, Issue 8
Thallium Chalcohalides for X-ray and γ-ray Detection
journal, July 2011
- Johnsen, Simon; Liu, Zhifu; Peters, John A.
- Journal of the American Chemical Society, Vol. 133, Issue 26
Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells
journal, May 2009
- Kojima, Akihiro; Teshima, Kenjiro; Shirai, Yasuo
- Journal of the American Chemical Society, Vol. 131, Issue 17, p. 6050-6051
Electronic Properties, Screening, and Efficient Carrier Transport in
journal, February 2017
- Sun, Jifeng; Singh, David J.
- Physical Review Applied, Vol. 7, Issue 2
Discovery of a single topological Dirac fermion in the strong inversion asymmetric compound BiTeCl
journal, October 2013
- Chen, Y. L.; Kanou, M.; Liu, Z. K.
- Nature Physics, Vol. 9, Issue 11
Spray Pyrolysis Deposition and Photoelectrochemical Properties of n-Type BiOI Nanoplatelet Thin Films
journal, August 2012
- Hahn, Nathan T.; Hoang, Son; Self, Jeffrey L.
- ACS Nano, Vol. 6, Issue 9
Peculiarities of the Energy Spectrum and Edge Absorption in the Chain Compounds AVBVICVII
journal, January 1968
- Chepur, D. V.; Bercha, D. M.; Turyanitsa, I. D.
- Physica Status Solidi (b), Vol. 30, Issue 2
Enhanced Born charge and proximity to ferroelectricity in thallium halides
journal, April 2010
- Du, Mao-Hua; Singh, David J.
- Physical Review B, Vol. 81, Issue 14
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Optical Properties of Undoped and V-Doped VA−VIA−VIIA Single Crystals
journal, January 1995
- Park, Sang-An; Kim, Mi-Yang; Lim, Ji-Young
- physica status solidi (b), Vol. 187, Issue 1
Chemical accuracy for the van der Waals density functional
journal, December 2009
- Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos
- Journal of Physics: Condensed Matter, Vol. 22, Issue 2
Relativistic electronic structure and band alignment of BiSI and BiSeI: candidate photovoltaic materials
journal, January 2016
- Ganose, Alex M.; Butler, Keith T.; Walsh, Aron
- Journal of Materials Chemistry A, Vol. 4, Issue 6
Identification and design principles of low hole effective mass p-type transparent conducting oxides
journal, August 2013
- Hautier, Geoffroy; Miglio, Anna; Ceder, Gerbrand
- Nature Communications, Vol. 4, Issue 1
Controlled hydrothermal synthesis of bismuth oxybromides and their photocatalytic properties
journal, July 2014
- Chen, Hong-Lin; Lee, Wenlian William; Chung, Wen-Hsin
- Journal of the Taiwan Institute of Chemical Engineers, Vol. 45, Issue 4
Direct conversion mechanism from BiOCl nanosheets to BiOF, Bi 7 F 11 O 5 and BiF 3 in the presence of a fluorine resource
journal, January 2016
- Kan, Yandong; Teng, Fei; Yang, Yang
- RSC Advances, Vol. 6, Issue 68
xBiOI–(1−x)BiOCl as efficient visible-light-driven photocatalysts
journal, April 2007
- Wang, Wendeng; Huang, Fuqiang; Lin, Xinping
- Scripta Materialia, Vol. 56, Issue 8
Photoconductivity in Tl 6 SI 4 : A Novel Semiconductor for Hard Radiation Detection
journal, July 2013
- Nguyen, Sandy L.; Malliakas, Christos D.; Peters, John A.
- Chemistry of Materials, Vol. 25, Issue 14
Main-Group Halide Semiconductors Derived from Perovskite: Distinguishing Chemical, Structural, and Electronic Aspects
journal, September 2016
- Fabini, Douglas H.; Labram, John G.; Lehner, Anna J.
- Inorganic Chemistry, Vol. 56, Issue 1
Electronic properties of BiSeI and BiSeBr
journal, April 1982
- Fong, C. Y.; Perlov, C.; Wooten, F.
- Journal of Physics C: Solid State Physics, Vol. 15, Issue 12
Thermally stable pn-junctions based on a single transparent perovskite semiconductor BaSnO3
journal, May 2016
- Kim, Hoon Min; Kim, Useong; Park, Chulkwon
- APL Materials, Vol. 4, Issue 5
Comparison of PbI2 and HgI2 for direct detection active matrix x-ray image sensors
journal, March 2002
- Street, R. A.; Ready, S. E.; Van Schuylenbergh, K.
- Journal of Applied Physics, Vol. 91, Issue 5
Electronic and structural anomalies in lead chalcogenides
journal, May 1997
- Wei, Su-Huai; Zunger, Alex
- Physical Review B, Vol. 55, Issue 20
Infrared absorption and visible transparency in heavily doped p -type BaSnO 3
journal, January 2017
- Li, Yuwei; Sun, Jifeng; Singh, David J.
- Applied Physics Letters, Vol. 110, Issue 5
BoltzTraP. A code for calculating band-structure dependent quantities
journal, July 2006
- Madsen, Georg K. H.; Singh, David J.
- Computer Physics Communications, Vol. 175, Issue 1
n-BiSI Thin Films: Selenium Doping and Solar Cell Behavior
journal, November 2012
- Hahn, Nathan T.; Rettie, Alexander J. E.; Beal, Susanna K.
- The Journal of Physical Chemistry C, Vol. 116, Issue 47
Searching for “Defect-Tolerant” Photovoltaic Materials: Combined Theoretical and Experimental Screening
journal, May 2017
- Brandt, Riley E.; Poindexter, Jeremy R.; Gorai, Prashun
- Chemistry of Materials, Vol. 29, Issue 11
Compositional engineering of perovskite materials for high-performance solar cells
journal, January 2015
- Jeon, Nam Joong; Noh, Jun Hong; Yang, Woon Seok
- Nature, Vol. 517, Issue 7535
Ferroelectric domains in methylammonium lead iodide perovskite thin-films
journal, January 2017
- Röhm, Holger; Leonhard, Tobias; Hoffmann, Michael J.
- Energy & Environmental Science, Vol. 10, Issue 4
Halide perovskite materials for solar cells: a theoretical review
journal, January 2015
- Yin, Wan-Jian; Yang, Ji-Hui; Kang, Joongoo
- Journal of Materials Chemistry A, Vol. 3, Issue 17
P-type electrical conduction in transparent thin films of CuAlO2
journal, October 1997
- Kawazoe, Hiroshi; Yasukawa, Masahiro; Hyodo, Hiroyuki
- Nature, Vol. 389, Issue 6654
Optical properties of BiTeBr and BiTeCl
journal, July 2014
- Akrap, Ana; Teyssier, Jérémie; Magrez, Arnaud
- Physical Review B, Vol. 90, Issue 3
Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites
journal, May 2015
- Brandt, Riley E.; Stevanović, Vladan; Ginley, David S.
- MRS Communications, Vol. 5, Issue 2
An efficient dye-sensitized BiOCl photocatalyst for air and water purification under visible light irradiation
journal, January 2014
- Li, Guisheng; Jiang, Bo; Xiao, Shuning
- Environ. Sci.: Processes Impacts, Vol. 16, Issue 8
Efficient carrier transport in halide perovskites: theoretical perspectives
journal, January 2014
- Du, M. H.
- Journal of Materials Chemistry A, Vol. 2, Issue 24
Bond-valence parameters obtained from a systematic analysis of the Inorganic Crystal Structure Database
journal, August 1985
- Brown, I. D.; Altermatt, D.
- Acta Crystallographica Section B Structural Science, Vol. 41, Issue 4
Giant Rashba-type spin splitting in bulk BiTeI
journal, June 2011
- Ishizaka, K.; Bahramy, M. S.; Murakawa, H.
- Nature Materials, Vol. 10, Issue 7
pH-regulated template-free assembly of Sb4O5Cl2 hollow microsphere crystallites with self-narrowed bandgap and optimized photocatalytic performance
journal, June 2016
- Yang, Liuqing; Huang, Jianfeng; Cao, Liyun
- Scientific Reports, Vol. 6, Issue 1
Parallel Nanoimprint Forming of One-Dimensional Chiral Semiconductor for Strain-Engineered Optical Properties
journal, August 2020
- Wang, Yixiu; Jin, Shengyu; Wang, Qingxiao
- Nano-Micro Letters, Vol. 12, Issue 1
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020
- Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna
- Scientific Reports, Vol. 10, Issue 1
An ultrasensitive molybdenum-based double-heterojunction phototransistor
text, January 2021
- , Feng; , Liu; , Zhu
- Zenodo
Chemical accuracy for the van der Waals density functional
preprint, January 2009
- Klimes, J.; Bowler, D. R.; Michaelides, A.
- arXiv
Works referencing / citing this record:
Synthesis of Large‐Area Atomically Thin BiOI Crystals with Highly Sensitive and Controllable Photodetection
journal, February 2019
- Zeng, Wei; Li, Jie; Feng, Liping
- Advanced Functional Materials, Vol. 29, Issue 16
Functional Oxides for Photoneuromorphic Engineering: Toward a Solar Brain
journal, June 2019
- Pérez‐Tomás, Amador
- Advanced Materials Interfaces, Vol. 6, Issue 15
Liquid‐State Optoelectronics Using Liquid Metal
journal, January 2020
- Kozaki, Takashi; Saito, Satoshi; Otsuki, Yota
- Advanced Electronic Materials, Vol. 6, Issue 3
Heavy pnictogen chalcohalides: the synthesis, structure and properties of these rediscovered semiconductors
journal, January 2018
- Wlaźlak, Ewelina; Blachecki, Andrzej; Bisztyga-Szklarz, Magdalena
- Chemical Communications, Vol. 54, Issue 86
Bi 2 O 3 monolayers from elemental liquid bismuth
journal, January 2018
- Messalea, Kibret A.; Carey, Benjamin J.; Jannat, Azmira
- Nanoscale, Vol. 10, Issue 33
Facile synthesis and characterization of Bi 13 S 18 I 2 films as a stable supercapacitor electrode material
journal, January 2019
- Adams, Keir; González, Alba Franco; Mallows, John
- Journal of Materials Chemistry A, Vol. 7, Issue 4
Perovskite solar cell-hybrid devices: thermoelectrically, electrochemically, and piezoelectrically connected power packs
journal, January 2019
- Zabihi, Fatemeh; Tebyetekerwa, Mike; Xu, Zhen
- Journal of Materials Chemistry A, Vol. 7, Issue 47
Controlled growth of SbSI thin films from amorphous Sb 2 S 3 for low-temperature solution processed chalcohalide solar cells
journal, December 2018
- Choi, Yong Chan; Hwang, Eunjeong; Kim, Dae-Hwan
- APL Materials, Vol. 6, Issue 12
Quantum critical point and ferromagnetic semiconducting behavior in -type
journal, January 2020
- Lei, Bing-Hua; Fu, Yuhao; Feng, Zhenzhen
- Physical Review B, Vol. 101, Issue 2
Controlled Growth of BiSI Nanorod-Based Films through a Two-Step Solution Process for Solar Cell Applications
journal, November 2019
- Choi, Yong Chan; Hwang, Eunjeong
- Nanomaterials, Vol. 9, Issue 12
High-throughput ab initio calculations on dielectric constant and band gap of non-oxide dielectrics
journal, October 2018
- Lee, Miso; Youn, Yong; Yim, Kanghoon
- Scientific Reports, Vol. 8, Issue 1